USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 32 SER OG : rot 52:sc= 0.803 USER MOD Single : A 35 SER OG : rot -45:sc= 0.441 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -145:sc= -0.0564 (180deg=-0.961) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -26.348 -2.194 -12.185 1.00 0.00 N ATOM 2 CA THR A 1 -25.475 -3.324 -11.876 1.00 0.00 C ATOM 3 C THR A 1 -26.021 -4.130 -10.722 1.00 0.00 C ATOM 4 O THR A 1 -26.915 -3.716 -10.011 1.00 0.00 O ATOM 5 CB THR A 1 -24.022 -2.829 -11.564 1.00 0.00 C ATOM 6 OG1 THR A 1 -23.066 -3.619 -12.259 1.00 0.00 O ATOM 7 CG2 THR A 1 -23.581 -2.897 -10.086 1.00 0.00 C ATOM 0 H1 THR A 1 -25.951 -1.656 -12.981 1.00 0.00 H new ATOM 0 H2 THR A 1 -27.293 -2.545 -12.441 1.00 0.00 H new ATOM 0 H3 THR A 1 -26.423 -1.575 -11.352 1.00 0.00 H new ATOM 0 HA THR A 1 -25.438 -3.971 -12.752 1.00 0.00 H new ATOM 0 HB THR A 1 -24.057 -1.784 -11.871 1.00 0.00 H new ATOM 0 HG1 THR A 1 -22.164 -3.296 -12.055 1.00 0.00 H new ATOM 0 HG21 THR A 1 -22.559 -2.529 -9.994 1.00 0.00 H new ATOM 0 HG22 THR A 1 -24.245 -2.281 -9.480 1.00 0.00 H new ATOM 0 HG23 THR A 1 -23.627 -3.929 -9.740 1.00 0.00 H new ATOM 17 N PRO A 2 -25.466 -5.313 -10.532 1.00 0.00 N ATOM 18 CA PRO A 2 -25.755 -6.275 -9.381 1.00 0.00 C ATOM 19 C PRO A 2 -25.540 -5.689 -8.002 1.00 0.00 C ATOM 20 O PRO A 2 -25.553 -4.466 -7.805 1.00 0.00 O ATOM 21 CB PRO A 2 -24.806 -7.457 -9.546 1.00 0.00 C ATOM 22 CG PRO A 2 -24.544 -7.450 -11.062 1.00 0.00 C ATOM 23 CD PRO A 2 -24.448 -5.957 -11.395 1.00 0.00 C ATOM 0 HA PRO A 2 -26.810 -6.542 -9.436 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -23.888 -7.326 -8.973 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.258 -8.392 -9.215 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.625 -7.978 -11.314 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.351 -7.934 -11.612 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -23.451 -5.569 -11.188 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.650 -5.773 -12.450 1.00 0.00 H new ATOM 31 N ASP A 3 -25.349 -6.553 -7.023 1.00 0.00 N ATOM 32 CA ASP A 3 -24.969 -6.124 -5.680 1.00 0.00 C ATOM 33 C ASP A 3 -23.640 -5.404 -5.662 1.00 0.00 C ATOM 34 O ASP A 3 -23.251 -4.802 -4.644 1.00 0.00 O ATOM 35 CB ASP A 3 -24.969 -7.340 -4.713 1.00 0.00 C ATOM 36 CG ASP A 3 -25.243 -7.040 -3.232 1.00 0.00 C ATOM 37 OD1 ASP A 3 -24.924 -5.989 -2.695 1.00 0.00 O ATOM 38 OD2 ASP A 3 -25.896 -8.058 -2.596 1.00 0.00 O ATOM 0 H ASP A 3 -25.450 -7.562 -7.128 1.00 0.00 H new ATOM 0 HA ASP A 3 -25.712 -5.404 -5.337 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -25.718 -8.052 -5.061 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -24.000 -7.834 -4.787 1.00 0.00 H new ATOM 43 N VAL A 4 -22.899 -5.461 -6.751 1.00 0.00 N ATOM 44 CA VAL A 4 -21.673 -4.678 -6.899 1.00 0.00 C ATOM 45 C VAL A 4 -21.949 -3.320 -7.502 1.00 0.00 C ATOM 46 O VAL A 4 -21.306 -2.895 -8.474 1.00 0.00 O ATOM 47 CB VAL A 4 -20.635 -5.480 -7.782 1.00 0.00 C ATOM 48 CG1 VAL A 4 -20.927 -5.539 -9.307 1.00 0.00 C ATOM 49 CG2 VAL A 4 -19.181 -4.965 -7.664 1.00 0.00 C ATOM 0 H VAL A 4 -23.122 -6.045 -7.557 1.00 0.00 H new ATOM 0 HA VAL A 4 -21.251 -4.511 -5.908 1.00 0.00 H new ATOM 0 HB VAL A 4 -20.753 -6.475 -7.352 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -20.147 -6.115 -9.805 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -21.893 -6.016 -9.474 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -20.946 -4.528 -9.713 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -18.530 -5.566 -8.299 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -19.137 -3.923 -7.982 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -18.850 -5.043 -6.628 1.00 0.00 H new ATOM 59 N SER A 5 -22.887 -2.596 -6.920 1.00 0.00 N ATOM 60 CA SER A 5 -23.142 -1.209 -7.297 1.00 0.00 C ATOM 61 C SER A 5 -22.499 -0.257 -6.315 1.00 0.00 C ATOM 62 O SER A 5 -21.863 0.738 -6.688 1.00 0.00 O ATOM 63 CB SER A 5 -24.661 -0.944 -7.437 1.00 0.00 C ATOM 64 OG SER A 5 -25.390 -1.236 -6.239 1.00 0.00 O ATOM 0 H SER A 5 -23.492 -2.945 -6.177 1.00 0.00 H new ATOM 0 HA SER A 5 -22.688 -1.031 -8.272 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.819 0.100 -7.707 1.00 0.00 H new ATOM 0 HB3 SER A 5 -25.056 -1.548 -8.253 1.00 0.00 H new ATOM 0 HG SER A 5 -26.342 -1.050 -6.382 1.00 0.00 H new ATOM 70 N SER A 6 -22.636 -0.562 -5.038 1.00 0.00 N ATOM 71 CA SER A 6 -21.943 0.173 -3.984 1.00 0.00 C ATOM 72 C SER A 6 -21.136 -0.762 -3.114 1.00 0.00 C ATOM 73 O SER A 6 -21.042 -0.596 -1.890 1.00 0.00 O ATOM 74 CB SER A 6 -22.941 1.011 -3.147 1.00 0.00 C ATOM 75 OG SER A 6 -22.371 2.229 -2.655 1.00 0.00 O ATOM 0 H SER A 6 -23.226 -1.321 -4.698 1.00 0.00 H new ATOM 0 HA SER A 6 -21.246 0.866 -4.454 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.813 1.245 -3.758 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.292 0.414 -2.305 1.00 0.00 H new ATOM 0 HG SER A 6 -23.043 2.718 -2.136 1.00 0.00 H new ATOM 81 N ALA A 7 -20.560 -1.778 -3.728 1.00 0.00 N ATOM 82 CA ALA A 7 -19.687 -2.715 -3.021 1.00 0.00 C ATOM 83 C ALA A 7 -18.262 -2.217 -2.931 1.00 0.00 C ATOM 84 O ALA A 7 -17.448 -2.722 -2.143 1.00 0.00 O ATOM 85 CB ALA A 7 -19.793 -4.072 -3.740 1.00 0.00 C ATOM 0 H ALA A 7 -20.678 -1.982 -4.720 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.009 -2.818 -1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -19.154 -4.800 -3.240 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -20.826 -4.418 -3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.474 -3.961 -4.776 1.00 0.00 H new ATOM 91 N LEU A 8 -17.920 -1.240 -3.750 1.00 0.00 N ATOM 92 CA LEU A 8 -16.631 -0.562 -3.649 1.00 0.00 C ATOM 93 C LEU A 8 -16.572 0.302 -2.411 1.00 0.00 C ATOM 94 O LEU A 8 -15.506 0.550 -1.833 1.00 0.00 O ATOM 95 CB LEU A 8 -16.355 0.279 -4.928 1.00 0.00 C ATOM 96 CG LEU A 8 -15.044 1.110 -4.989 1.00 0.00 C ATOM 97 CD1 LEU A 8 -14.650 1.368 -6.449 1.00 0.00 C ATOM 98 CD2 LEU A 8 -15.153 2.447 -4.237 1.00 0.00 C ATOM 0 H LEU A 8 -18.518 -0.893 -4.499 1.00 0.00 H new ATOM 0 HA LEU A 8 -15.852 -1.320 -3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -16.359 -0.400 -5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -17.191 0.965 -5.063 1.00 0.00 H new ATOM 0 HG LEU A 8 -14.273 0.521 -4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.730 1.951 -6.480 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.494 0.417 -6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.446 1.920 -6.949 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -14.208 2.985 -4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -15.949 3.048 -4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -15.379 2.257 -3.188 1.00 0.00 H new ATOM 110 N ASP A 9 -17.724 0.799 -1.996 1.00 0.00 N ATOM 111 CA ASP A 9 -17.848 1.528 -0.737 1.00 0.00 C ATOM 112 C ASP A 9 -17.503 0.649 0.443 1.00 0.00 C ATOM 113 O ASP A 9 -16.837 1.079 1.397 1.00 0.00 O ATOM 114 CB ASP A 9 -19.270 2.134 -0.605 1.00 0.00 C ATOM 115 CG ASP A 9 -19.622 2.780 0.743 1.00 0.00 C ATOM 116 OD1 ASP A 9 -20.092 1.877 1.657 1.00 0.00 O ATOM 117 OD2 ASP A 9 -19.473 3.971 0.971 1.00 0.00 O ATOM 0 H ASP A 9 -18.597 0.712 -2.516 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.131 2.349 -0.741 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.393 2.885 -1.385 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.996 1.346 -0.804 1.00 0.00 H new ATOM 122 N LYS A 10 -17.971 -0.585 0.417 1.00 0.00 N ATOM 123 CA LYS A 10 -17.619 -1.561 1.448 1.00 0.00 C ATOM 124 C LYS A 10 -16.123 -1.600 1.654 1.00 0.00 C ATOM 125 O LYS A 10 -15.622 -1.651 2.786 1.00 0.00 O ATOM 126 CB LYS A 10 -18.175 -2.959 1.060 1.00 0.00 C ATOM 127 CG LYS A 10 -19.523 -3.293 1.748 1.00 0.00 C ATOM 128 CD LYS A 10 -19.916 -4.773 1.722 1.00 0.00 C ATOM 129 CE LYS A 10 -21.347 -4.924 2.258 1.00 0.00 C ATOM 130 NZ LYS A 10 -21.589 -6.331 2.623 1.00 0.00 N ATOM 0 H LYS A 10 -18.597 -0.942 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.072 -1.262 2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -18.306 -3.003 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.441 -3.721 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -19.475 -2.964 2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.312 -2.715 1.267 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -19.853 -5.161 0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -19.224 -5.356 2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -21.491 -4.282 3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -22.065 -4.604 1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -22.558 -6.434 2.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -21.468 -6.933 1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -20.912 -6.621 3.357 1.00 0.00 H new ATOM 144 N LEU A 11 -15.383 -1.562 0.562 1.00 0.00 N ATOM 145 CA LEU A 11 -13.930 -1.405 0.626 1.00 0.00 C ATOM 146 C LEU A 11 -13.574 0.068 0.704 1.00 0.00 C ATOM 147 O LEU A 11 -13.667 0.677 1.784 1.00 0.00 O ATOM 148 CB LEU A 11 -13.246 -2.130 -0.568 1.00 0.00 C ATOM 149 CG LEU A 11 -12.818 -3.610 -0.374 1.00 0.00 C ATOM 150 CD1 LEU A 11 -12.373 -3.850 1.076 1.00 0.00 C ATOM 151 CD2 LEU A 11 -13.932 -4.602 -0.746 1.00 0.00 C ATOM 0 H LEU A 11 -15.758 -1.637 -0.384 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.550 -1.878 1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.927 -2.088 -1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.359 -1.559 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.983 -3.788 -1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.076 -4.892 1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.528 -3.202 1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.199 -3.627 1.752 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.578 -5.621 -0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.805 -4.422 -0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -14.204 -4.468 -1.793 1.00 0.00 H new ATOM 163 N LYS A 12 -13.215 0.674 -0.410 1.00 0.00 N ATOM 164 CA LYS A 12 -12.880 2.097 -0.463 1.00 0.00 C ATOM 165 C LYS A 12 -11.761 2.434 0.497 1.00 0.00 C ATOM 166 O LYS A 12 -10.578 2.478 0.111 1.00 0.00 O ATOM 167 CB LYS A 12 -14.172 2.926 -0.197 1.00 0.00 C ATOM 168 CG LYS A 12 -14.015 4.428 -0.543 1.00 0.00 C ATOM 169 CD LYS A 12 -13.339 5.266 0.549 1.00 0.00 C ATOM 170 CE LYS A 12 -12.373 6.262 -0.105 1.00 0.00 C ATOM 171 NZ LYS A 12 -12.909 7.628 0.031 1.00 0.00 N ATOM 0 H LYS A 12 -13.145 0.199 -1.310 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.505 2.353 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.991 2.508 -0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.449 2.829 0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.436 4.517 -1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.001 4.846 -0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.090 5.799 1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.800 4.618 1.240 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.392 6.196 0.366 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.238 6.016 -1.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.254 8.304 -0.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.836 7.686 -0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.016 7.860 1.039 1.00 0.00 H new ATOM 185 N GLU A 13 -12.081 2.725 1.742 1.00 0.00 N ATOM 186 CA GLU A 13 -11.106 2.879 2.818 1.00 0.00 C ATOM 187 C GLU A 13 -9.962 1.887 2.740 1.00 0.00 C ATOM 188 O GLU A 13 -8.806 2.262 2.485 1.00 0.00 O ATOM 189 CB GLU A 13 -11.860 2.733 4.174 1.00 0.00 C ATOM 190 CG GLU A 13 -11.031 2.980 5.478 1.00 0.00 C ATOM 191 CD GLU A 13 -11.523 2.348 6.783 1.00 0.00 C ATOM 192 OE1 GLU A 13 -11.226 1.211 7.125 1.00 0.00 O ATOM 193 OE2 GLU A 13 -12.318 3.168 7.524 1.00 0.00 O ATOM 0 H GLU A 13 -13.044 2.865 2.046 1.00 0.00 H new ATOM 0 HA GLU A 13 -10.648 3.864 2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.701 3.427 4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.277 1.727 4.223 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.016 2.625 5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.969 4.057 5.633 1.00 0.00 H new ATOM 200 N PHE A 14 -10.234 0.627 3.019 1.00 0.00 N ATOM 201 CA PHE A 14 -9.235 -0.447 3.045 1.00 0.00 C ATOM 202 C PHE A 14 -8.146 -0.310 2.003 1.00 0.00 C ATOM 203 O PHE A 14 -6.986 -0.712 2.252 1.00 0.00 O ATOM 204 CB PHE A 14 -9.907 -1.850 2.853 1.00 0.00 C ATOM 205 CG PHE A 14 -9.187 -2.829 1.908 1.00 0.00 C ATOM 206 CD1 PHE A 14 -9.141 -2.598 0.532 1.00 0.00 C ATOM 207 CD2 PHE A 14 -8.543 -3.953 2.440 1.00 0.00 C ATOM 208 CE1 PHE A 14 -8.501 -3.507 -0.308 1.00 0.00 C ATOM 209 CE2 PHE A 14 -7.926 -4.873 1.598 1.00 0.00 C ATOM 210 CZ PHE A 14 -7.898 -4.645 0.224 1.00 0.00 C ATOM 0 H PHE A 14 -11.176 0.304 3.241 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.772 -0.361 4.028 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.997 -2.323 3.831 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.919 -1.696 2.479 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.602 -1.713 0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.525 -4.106 3.509 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.472 -3.329 -1.373 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.470 -5.762 2.009 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.408 -5.351 -0.430 1.00 0.00 H new ATOM 220 N GLY A 15 -8.437 0.245 0.844 1.00 0.00 N ATOM 221 CA GLY A 15 -7.454 0.380 -0.228 1.00 0.00 C ATOM 222 C GLY A 15 -6.596 1.608 -0.018 1.00 0.00 C ATOM 223 O GLY A 15 -5.371 1.594 -0.194 1.00 0.00 O ATOM 0 H GLY A 15 -9.358 0.617 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.823 -0.508 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.964 0.447 -1.189 1.00 0.00 H new ATOM 227 N ASN A 16 -7.237 2.706 0.339 1.00 0.00 N ATOM 228 CA ASN A 16 -6.544 3.929 0.732 1.00 0.00 C ATOM 229 C ASN A 16 -5.414 3.643 1.693 1.00 0.00 C ATOM 230 O ASN A 16 -4.381 4.330 1.704 1.00 0.00 O ATOM 231 CB ASN A 16 -7.567 4.917 1.369 1.00 0.00 C ATOM 232 CG ASN A 16 -7.031 6.275 1.835 1.00 0.00 C ATOM 233 OD1 ASN A 16 -6.001 6.758 1.391 1.00 0.00 O ATOM 234 ND2 ASN A 16 -7.703 6.939 2.737 1.00 0.00 N ATOM 0 H ASN A 16 -8.254 2.780 0.366 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.104 4.380 -0.158 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.360 5.098 0.643 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.026 4.423 2.225 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.365 7.846 3.060 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.565 6.551 3.119 1.00 0.00 H new ATOM 241 N THR A 17 -5.594 2.644 2.537 1.00 0.00 N ATOM 242 CA THR A 17 -4.633 2.343 3.595 1.00 0.00 C ATOM 243 C THR A 17 -3.297 1.940 3.016 1.00 0.00 C ATOM 244 O THR A 17 -2.229 2.321 3.513 1.00 0.00 O ATOM 245 CB THR A 17 -5.185 1.222 4.540 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.527 1.504 4.917 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.441 1.026 5.878 1.00 0.00 C ATOM 0 H THR A 17 -6.401 2.020 2.514 1.00 0.00 H new ATOM 0 HA THR A 17 -4.486 3.249 4.183 1.00 0.00 H new ATOM 0 HB THR A 17 -5.060 0.323 3.936 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.858 0.794 5.506 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.915 0.224 6.444 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.401 0.766 5.681 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.481 1.950 6.455 1.00 0.00 H new ATOM 255 N LEU A 18 -3.334 1.140 1.967 1.00 0.00 N ATOM 256 CA LEU A 18 -2.121 0.729 1.266 1.00 0.00 C ATOM 257 C LEU A 18 -1.403 1.916 0.667 1.00 0.00 C ATOM 258 O LEU A 18 -0.166 1.945 0.570 1.00 0.00 O ATOM 259 CB LEU A 18 -2.456 -0.324 0.171 1.00 0.00 C ATOM 260 CG LEU A 18 -3.581 -1.353 0.463 1.00 0.00 C ATOM 261 CD1 LEU A 18 -3.609 -2.429 -0.631 1.00 0.00 C ATOM 262 CD2 LEU A 18 -3.433 -2.020 1.841 1.00 0.00 C ATOM 0 H LEU A 18 -4.195 0.757 1.576 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.451 0.271 1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.725 0.215 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.544 -0.880 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.521 -0.801 0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.402 -3.146 -0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.795 -1.961 -1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.650 -2.946 -0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.247 -2.730 1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.479 -2.546 1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.468 -1.258 2.620 1.00 0.00 H new ATOM 274 N GLU A 19 -2.153 2.929 0.277 1.00 0.00 N ATOM 275 CA GLU A 19 -1.587 4.103 -0.387 1.00 0.00 C ATOM 276 C GLU A 19 -1.238 5.202 0.590 1.00 0.00 C ATOM 277 O GLU A 19 -1.224 6.395 0.241 1.00 0.00 O ATOM 278 CB GLU A 19 -2.618 4.603 -1.440 1.00 0.00 C ATOM 279 CG GLU A 19 -2.088 5.538 -2.577 1.00 0.00 C ATOM 280 CD GLU A 19 -1.103 4.960 -3.595 1.00 0.00 C ATOM 281 OE1 GLU A 19 0.046 4.650 -3.309 1.00 0.00 O ATOM 282 OE2 GLU A 19 -1.624 4.826 -4.846 1.00 0.00 O ATOM 0 H GLU A 19 -3.164 2.968 0.407 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.652 3.822 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.074 3.730 -1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.411 5.132 -0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.951 5.914 -3.127 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.612 6.397 -2.105 1.00 0.00 H new ATOM 289 N ASP A 20 -0.931 4.839 1.820 1.00 0.00 N ATOM 290 CA ASP A 20 -0.418 5.787 2.805 1.00 0.00 C ATOM 291 C ASP A 20 0.790 5.223 3.517 1.00 0.00 C ATOM 292 O ASP A 20 1.801 5.906 3.732 1.00 0.00 O ATOM 293 CB ASP A 20 -1.537 6.193 3.799 1.00 0.00 C ATOM 294 CG ASP A 20 -1.317 7.489 4.593 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.381 8.247 4.385 1.00 0.00 O ATOM 296 OD2 ASP A 20 -2.274 7.695 5.546 1.00 0.00 O ATOM 0 H ASP A 20 -1.027 3.885 2.169 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.094 6.689 2.286 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.469 6.289 3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.673 5.378 4.509 1.00 0.00 H new ATOM 301 N LYS A 21 0.714 3.955 3.872 1.00 0.00 N ATOM 302 CA LYS A 21 1.828 3.252 4.505 1.00 0.00 C ATOM 303 C LYS A 21 2.865 2.818 3.496 1.00 0.00 C ATOM 304 O LYS A 21 4.032 2.575 3.835 1.00 0.00 O ATOM 305 CB LYS A 21 1.281 2.025 5.289 1.00 0.00 C ATOM 306 CG LYS A 21 -0.075 2.306 5.987 1.00 0.00 C ATOM 307 CD LYS A 21 -1.036 1.116 6.028 1.00 0.00 C ATOM 308 CE LYS A 21 -0.255 -0.152 6.401 1.00 0.00 C ATOM 309 NZ LYS A 21 -1.080 -0.992 7.288 1.00 0.00 N ATOM 0 H LYS A 21 -0.116 3.379 3.733 1.00 0.00 H new ATOM 0 HA LYS A 21 2.321 3.938 5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.163 1.186 4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.013 1.724 6.038 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.119 2.633 7.008 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.566 3.134 5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.827 1.297 6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.518 0.989 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.011 -0.706 5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.677 0.115 6.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.552 -1.852 7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.313 -0.461 8.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.958 -1.257 6.797 1.00 0.00 H new ATOM 323 N ALA A 22 2.462 2.678 2.247 1.00 0.00 N ATOM 324 CA ALA A 22 3.400 2.414 1.158 1.00 0.00 C ATOM 325 C ALA A 22 4.321 3.588 0.919 1.00 0.00 C ATOM 326 O ALA A 22 5.468 3.430 0.473 1.00 0.00 O ATOM 327 CB ALA A 22 2.573 2.047 -0.086 1.00 0.00 C ATOM 0 H ALA A 22 1.487 2.742 1.955 1.00 0.00 H new ATOM 0 HA ALA A 22 4.058 1.584 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.243 1.843 -0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.974 1.161 0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.915 2.877 -0.343 1.00 0.00 H new ATOM 333 N ARG A 23 3.836 4.787 1.178 1.00 0.00 N ATOM 334 CA ARG A 23 4.589 6.007 0.894 1.00 0.00 C ATOM 335 C ARG A 23 5.817 6.109 1.768 1.00 0.00 C ATOM 336 O ARG A 23 6.909 6.484 1.316 1.00 0.00 O ATOM 337 CB ARG A 23 3.652 7.231 1.092 1.00 0.00 C ATOM 338 CG ARG A 23 3.007 7.782 -0.206 1.00 0.00 C ATOM 339 CD ARG A 23 2.296 6.693 -1.021 1.00 0.00 C ATOM 340 NE ARG A 23 2.807 6.746 -2.414 1.00 0.00 N ATOM 341 CZ ARG A 23 2.974 5.702 -3.215 1.00 0.00 C ATOM 342 NH1 ARG A 23 2.705 4.474 -2.886 1.00 0.00 N ATOM 343 NH2 ARG A 23 3.434 5.928 -4.395 1.00 0.00 N ATOM 0 H ARG A 23 2.916 4.949 1.588 1.00 0.00 H new ATOM 0 HA ARG A 23 4.939 5.984 -0.138 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.857 6.953 1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.221 8.032 1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.292 8.563 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.778 8.246 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.481 5.711 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.218 6.850 -1.006 1.00 0.00 H new ATOM 0 HE ARG A 23 3.050 7.664 -2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.339 4.263 -1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.859 3.721 -3.556 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.655 6.881 -4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.578 5.154 -5.043 1.00 0.00 H new ATOM 357 N GLU A 24 5.671 5.760 3.033 1.00 0.00 N ATOM 358 CA GLU A 24 6.731 5.964 4.017 1.00 0.00 C ATOM 359 C GLU A 24 7.681 4.791 4.050 1.00 0.00 C ATOM 360 O GLU A 24 8.905 4.947 4.174 1.00 0.00 O ATOM 361 CB GLU A 24 6.073 6.195 5.407 1.00 0.00 C ATOM 362 CG GLU A 24 4.906 7.236 5.478 1.00 0.00 C ATOM 363 CD GLU A 24 3.864 7.087 6.589 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.999 7.582 7.700 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.774 6.355 6.224 1.00 0.00 O ATOM 0 H GLU A 24 4.826 5.331 3.410 1.00 0.00 H new ATOM 0 HA GLU A 24 7.322 6.838 3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.695 5.238 5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.851 6.511 6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.350 8.227 5.570 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.380 7.210 4.524 1.00 0.00 H new ATOM 372 N LEU A 25 7.135 3.592 3.966 1.00 0.00 N ATOM 373 CA LEU A 25 7.947 2.378 3.908 1.00 0.00 C ATOM 374 C LEU A 25 8.769 2.314 2.640 1.00 0.00 C ATOM 375 O LEU A 25 9.773 1.591 2.558 1.00 0.00 O ATOM 376 CB LEU A 25 7.052 1.113 4.044 1.00 0.00 C ATOM 377 CG LEU A 25 7.223 -0.024 3.000 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.677 -1.343 3.562 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.538 0.293 1.660 1.00 0.00 C ATOM 0 H LEU A 25 6.129 3.426 3.936 1.00 0.00 H new ATOM 0 HA LEU A 25 8.641 2.408 4.748 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.226 0.687 5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.012 1.437 4.016 1.00 0.00 H new ATOM 0 HG LEU A 25 8.291 -0.116 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.802 -2.133 2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.222 -1.606 4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.618 -1.229 3.795 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.690 -0.536 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.470 0.439 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.968 1.201 1.238 1.00 0.00 H new ATOM 391 N ILE A 26 8.347 3.036 1.620 1.00 0.00 N ATOM 392 CA ILE A 26 9.126 3.179 0.391 1.00 0.00 C ATOM 393 C ILE A 26 10.388 3.976 0.626 1.00 0.00 C ATOM 394 O ILE A 26 11.426 3.749 -0.013 1.00 0.00 O ATOM 395 CB ILE A 26 8.250 3.799 -0.773 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.513 2.749 -1.666 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.069 4.741 -1.709 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.191 3.220 -2.306 1.00 0.00 C ATOM 0 H ILE A 26 7.460 3.540 1.613 1.00 0.00 H new ATOM 0 HA ILE A 26 9.431 2.182 0.074 1.00 0.00 H new ATOM 0 HB ILE A 26 7.496 4.370 -0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.190 2.439 -2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.307 1.866 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.417 5.137 -2.488 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.480 5.565 -1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.883 4.180 -2.168 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.768 2.412 -2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.487 3.500 -1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.383 4.081 -2.946 1.00 0.00 H new ATOM 410 N SER A 27 10.320 4.943 1.522 1.00 0.00 N ATOM 411 CA SER A 27 11.509 5.675 1.955 1.00 0.00 C ATOM 412 C SER A 27 12.464 4.758 2.685 1.00 0.00 C ATOM 413 O SER A 27 13.692 4.879 2.595 1.00 0.00 O ATOM 414 CB SER A 27 11.122 6.903 2.817 1.00 0.00 C ATOM 415 OG SER A 27 12.073 7.179 3.851 1.00 0.00 O ATOM 0 H SER A 27 9.454 5.245 1.969 1.00 0.00 H new ATOM 0 HA SER A 27 12.023 6.050 1.070 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.028 7.778 2.173 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.144 6.732 3.266 1.00 0.00 H new ATOM 0 HG SER A 27 11.782 7.963 4.363 1.00 0.00 H new ATOM 421 N ARG A 28 11.906 3.802 3.404 1.00 0.00 N ATOM 422 CA ARG A 28 12.685 2.740 4.035 1.00 0.00 C ATOM 423 C ARG A 28 13.254 1.780 3.016 1.00 0.00 C ATOM 424 O ARG A 28 14.311 1.162 3.229 1.00 0.00 O ATOM 425 CB ARG A 28 11.777 2.000 5.059 1.00 0.00 C ATOM 426 CG ARG A 28 12.344 0.659 5.598 1.00 0.00 C ATOM 427 CD ARG A 28 11.233 -0.332 5.972 1.00 0.00 C ATOM 428 NE ARG A 28 11.119 -0.376 7.452 1.00 0.00 N ATOM 429 CZ ARG A 28 10.437 0.484 8.197 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.772 1.497 7.726 1.00 0.00 N ATOM 431 NH2 ARG A 28 10.437 0.296 9.469 1.00 0.00 N ATOM 0 H ARG A 28 10.902 3.735 3.570 1.00 0.00 H new ATOM 0 HA ARG A 28 13.537 3.182 4.551 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.594 2.664 5.904 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.812 1.806 4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.990 0.210 4.843 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.964 0.854 6.473 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.286 -0.025 5.528 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.462 -1.323 5.580 1.00 0.00 H new ATOM 0 HE ARG A 28 11.606 -1.130 7.936 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.752 1.671 6.721 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.270 2.117 8.361 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.949 -0.491 9.868 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.925 0.934 10.079 1.00 0.00 H new ATOM 445 N ILE A 29 12.574 1.620 1.897 1.00 0.00 N ATOM 446 CA ILE A 29 12.932 0.609 0.905 1.00 0.00 C ATOM 447 C ILE A 29 14.194 1.002 0.173 1.00 0.00 C ATOM 448 O ILE A 29 15.028 0.164 -0.195 1.00 0.00 O ATOM 449 CB ILE A 29 11.736 0.331 -0.095 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.692 -0.717 0.408 1.00 0.00 C ATOM 451 CG2 ILE A 29 12.223 -0.112 -1.510 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.234 -0.222 0.506 1.00 0.00 C ATOM 0 H ILE A 29 11.761 2.181 1.645 1.00 0.00 H new ATOM 0 HA ILE A 29 13.131 -0.325 1.431 1.00 0.00 H new ATOM 0 HB ILE A 29 11.240 1.300 -0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.719 -1.578 -0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.003 -1.068 1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.361 -0.289 -2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.844 0.672 -1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.805 -1.029 -1.424 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.598 -1.031 0.865 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.180 0.617 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.892 0.099 -0.478 1.00 0.00 H new ATOM 464 N LYS A 30 14.366 2.297 -0.028 1.00 0.00 N ATOM 465 CA LYS A 30 15.588 2.832 -0.622 1.00 0.00 C ATOM 466 C LYS A 30 16.802 2.428 0.181 1.00 0.00 C ATOM 467 O LYS A 30 17.829 1.997 -0.360 1.00 0.00 O ATOM 468 CB LYS A 30 15.480 4.379 -0.723 1.00 0.00 C ATOM 469 CG LYS A 30 16.374 5.129 0.296 1.00 0.00 C ATOM 470 CD LYS A 30 15.685 6.283 1.030 1.00 0.00 C ATOM 471 CE LYS A 30 16.241 7.616 0.512 1.00 0.00 C ATOM 472 NZ LYS A 30 17.206 8.157 1.486 1.00 0.00 N ATOM 0 H LYS A 30 13.672 3.005 0.212 1.00 0.00 H new ATOM 0 HA LYS A 30 15.706 2.417 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.753 4.689 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.442 4.674 -0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.738 4.414 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 30 17.247 5.520 -0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.608 6.239 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.853 6.198 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 30 16.726 7.470 -0.453 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.428 8.326 0.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 17.583 9.061 1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.730 8.311 2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.987 7.482 1.613 1.00 0.00 H new ATOM 486 N GLN A 31 16.714 2.589 1.488 1.00 0.00 N ATOM 487 CA GLN A 31 17.842 2.343 2.383 1.00 0.00 C ATOM 488 C GLN A 31 17.817 0.936 2.932 1.00 0.00 C ATOM 489 O GLN A 31 18.004 0.705 4.136 1.00 0.00 O ATOM 490 CB GLN A 31 17.793 3.380 3.529 1.00 0.00 C ATOM 491 CG GLN A 31 19.159 4.020 3.942 1.00 0.00 C ATOM 492 CD GLN A 31 19.327 4.572 5.363 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.365 4.963 6.005 1.00 0.00 O ATOM 494 NE2 GLN A 31 20.517 4.636 5.903 1.00 0.00 N ATOM 0 H GLN A 31 15.864 2.893 1.963 1.00 0.00 H new ATOM 0 HA GLN A 31 18.773 2.448 1.825 1.00 0.00 H new ATOM 0 HB2 GLN A 31 17.114 4.181 3.237 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.361 2.900 4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.933 3.268 3.788 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.363 4.835 3.247 1.00 0.00 H new ATOM 0 HE21 GLN A 31 21.332 4.314 5.381 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.630 5.008 6.846 1.00 0.00 H new ATOM 503 N SER A 32 17.579 -0.032 2.067 1.00 0.00 N ATOM 504 CA SER A 32 17.586 -1.439 2.458 1.00 0.00 C ATOM 505 C SER A 32 17.450 -2.338 1.252 1.00 0.00 C ATOM 506 O SER A 32 16.778 -3.378 1.281 1.00 0.00 O ATOM 507 CB SER A 32 16.485 -1.721 3.512 1.00 0.00 C ATOM 508 OG SER A 32 16.987 -1.725 4.853 1.00 0.00 O ATOM 0 H SER A 32 17.376 0.127 1.080 1.00 0.00 H new ATOM 0 HA SER A 32 18.548 -1.662 2.920 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.703 -0.967 3.424 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.023 -2.685 3.299 1.00 0.00 H new ATOM 0 HG SER A 32 17.488 -0.899 5.017 1.00 0.00 H new ATOM 514 N GLU A 33 18.109 -1.964 0.171 1.00 0.00 N ATOM 515 CA GLU A 33 18.033 -2.714 -1.081 1.00 0.00 C ATOM 516 C GLU A 33 19.403 -3.095 -1.591 1.00 0.00 C ATOM 517 O GLU A 33 19.621 -3.260 -2.802 1.00 0.00 O ATOM 518 CB GLU A 33 17.272 -1.841 -2.119 1.00 0.00 C ATOM 519 CG GLU A 33 15.863 -2.341 -2.580 1.00 0.00 C ATOM 520 CD GLU A 33 15.585 -2.452 -4.081 1.00 0.00 C ATOM 521 OE1 GLU A 33 16.445 -2.754 -4.898 1.00 0.00 O ATOM 522 OE2 GLU A 33 14.293 -2.185 -4.420 1.00 0.00 O ATOM 0 H GLU A 33 18.709 -1.140 0.130 1.00 0.00 H new ATOM 0 HA GLU A 33 17.499 -3.649 -0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.155 -0.842 -1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 33 17.901 -1.743 -3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.699 -3.324 -2.138 1.00 0.00 H new ATOM 0 HG3 GLU A 33 15.117 -1.671 -2.153 1.00 0.00 H new ATOM 529 N LEU A 34 20.348 -3.268 -0.687 1.00 0.00 N ATOM 530 CA LEU A 34 21.709 -3.657 -1.049 1.00 0.00 C ATOM 531 C LEU A 34 22.136 -4.900 -0.302 1.00 0.00 C ATOM 532 O LEU A 34 22.671 -5.855 -0.880 1.00 0.00 O ATOM 533 CB LEU A 34 22.698 -2.487 -0.787 1.00 0.00 C ATOM 534 CG LEU A 34 22.471 -1.606 0.472 1.00 0.00 C ATOM 535 CD1 LEU A 34 23.681 -0.690 0.701 1.00 0.00 C ATOM 536 CD2 LEU A 34 21.190 -0.761 0.382 1.00 0.00 C ATOM 0 H LEU A 34 20.201 -3.145 0.315 1.00 0.00 H new ATOM 0 HA LEU A 34 21.724 -3.887 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 34 23.702 -2.907 -0.724 1.00 0.00 H new ATOM 0 HB3 LEU A 34 22.680 -1.833 -1.659 1.00 0.00 H new ATOM 0 HG LEU A 34 22.352 -2.285 1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 34 23.511 -0.077 1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 34 24.575 -1.297 0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 34 23.818 -0.045 -0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.082 -0.166 1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 34 21.251 -0.099 -0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 34 20.327 -1.418 0.275 1.00 0.00 H new ATOM 548 N SER A 35 21.930 -4.898 1.002 1.00 0.00 N ATOM 549 CA SER A 35 22.418 -5.965 1.875 1.00 0.00 C ATOM 550 C SER A 35 23.927 -5.984 1.984 1.00 0.00 C ATOM 551 O SER A 35 24.528 -7.019 2.329 1.00 0.00 O ATOM 552 CB SER A 35 21.870 -7.338 1.404 1.00 0.00 C ATOM 553 OG SER A 35 22.791 -8.084 0.602 1.00 0.00 O ATOM 0 H SER A 35 21.422 -4.161 1.491 1.00 0.00 H new ATOM 0 HA SER A 35 22.042 -5.762 2.878 1.00 0.00 H new ATOM 0 HB2 SER A 35 21.602 -7.931 2.278 1.00 0.00 H new ATOM 0 HB3 SER A 35 20.955 -7.177 0.835 1.00 0.00 H new ATOM 0 HG SER A 35 23.196 -7.493 -0.066 1.00 0.00 H new ATOM 559 N ALA A 36 24.583 -4.884 1.671 1.00 0.00 N ATOM 560 CA ALA A 36 26.016 -4.686 1.886 1.00 0.00 C ATOM 561 C ALA A 36 26.844 -5.170 0.716 1.00 0.00 C ATOM 562 O ALA A 36 27.975 -4.701 0.493 1.00 0.00 O ATOM 563 CB ALA A 36 26.415 -5.367 3.210 1.00 0.00 C ATOM 0 H ALA A 36 24.127 -4.076 1.247 1.00 0.00 H new ATOM 0 HA ALA A 36 26.223 -3.618 1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 36 27.482 -5.228 3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 36 25.853 -4.923 4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 36 26.193 -6.433 3.152 1.00 0.00 H new ATOM 569 N LYS A 37 26.315 -6.090 -0.066 1.00 0.00 N ATOM 570 CA LYS A 37 26.951 -6.516 -1.310 1.00 0.00 C ATOM 571 C LYS A 37 25.999 -6.396 -2.476 1.00 0.00 C ATOM 572 O LYS A 37 26.352 -5.910 -3.560 1.00 0.00 O ATOM 573 CB LYS A 37 27.461 -7.975 -1.156 1.00 0.00 C ATOM 574 CG LYS A 37 26.514 -9.028 -1.785 1.00 0.00 C ATOM 575 CD LYS A 37 27.132 -10.415 -1.982 1.00 0.00 C ATOM 576 CE LYS A 37 27.677 -10.528 -3.412 1.00 0.00 C ATOM 577 NZ LYS A 37 26.636 -11.093 -4.289 1.00 0.00 N ATOM 0 H LYS A 37 25.436 -6.566 0.136 1.00 0.00 H new ATOM 0 HA LYS A 37 27.799 -5.863 -1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 37 28.444 -8.059 -1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 37 27.587 -8.198 -0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 37 25.632 -9.126 -1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 37 26.173 -8.657 -2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 37 27.934 -10.574 -1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 37 26.384 -11.188 -1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 37 27.981 -9.547 -3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 37 28.564 -11.162 -3.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 27.004 -11.170 -5.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 26.366 -12.037 -3.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 25.802 -10.471 -4.283 1.00 0.00 H new ATOM 591 N MET A 38 24.778 -6.860 -2.285 1.00 0.00 N ATOM 592 CA MET A 38 23.806 -6.950 -3.371 1.00 0.00 C ATOM 593 C MET A 38 23.371 -5.576 -3.823 1.00 0.00 C ATOM 594 O MET A 38 23.676 -4.527 -3.176 1.00 0.00 O ATOM 595 CB MET A 38 22.586 -7.797 -2.918 1.00 0.00 C ATOM 596 CG MET A 38 22.134 -8.904 -3.896 1.00 0.00 C ATOM 597 SD MET A 38 20.531 -8.481 -4.598 1.00 0.00 S ATOM 598 CE MET A 38 21.081 -7.984 -6.236 1.00 0.00 C ATOM 599 OXT MET A 38 22.681 -5.533 -4.888 1.00 0.00 O ATOM 0 H MET A 38 24.429 -7.184 -1.383 1.00 0.00 H new ATOM 0 HA MET A 38 24.278 -7.442 -4.222 1.00 0.00 H new ATOM 0 HB2 MET A 38 22.825 -8.260 -1.961 1.00 0.00 H new ATOM 0 HB3 MET A 38 21.745 -7.125 -2.746 1.00 0.00 H new ATOM 0 HG2 MET A 38 22.870 -9.022 -4.691 1.00 0.00 H new ATOM 0 HG3 MET A 38 22.072 -9.859 -3.375 1.00 0.00 H new ATOM 0 HE1 MET A 38 20.459 -7.164 -6.595 1.00 0.00 H new ATOM 0 HE2 MET A 38 22.120 -7.658 -6.188 1.00 0.00 H new ATOM 0 HE3 MET A 38 20.997 -8.829 -6.920 1.00 0.00 H new TER 609 MET A 38